Hydrogen adsorption on Pt(111) revisited from random phase approximation.
J Chem Phys
; 149(16): 164702, 2018 Oct 28.
Article
em En
| MEDLINE
| ID: mdl-30384717
Hydrogen adsorption on Pt(111) has been actively studied using semilocal approximations within the density functional theory featuring simultaneous adsorption of hydrogen on multiple sites, i.e., fcc, atop, and hcp. Considering the accuracy needed to detail the feature, we revisit this problem with the help of higher level of theory, the adiabatic connection fluctuation dissipation theorem within the random phase approximation. Our simulation emphasizes important roles played by the equilibrium lattice parameter of the surface, mass of the hydrogen isotope, and hydrogen coverage. The insight acquired in this study provides a way to consistently interpret electrochemical and spectroscopic data.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Clinical_trials
Idioma:
En
Ano de publicação:
2018
Tipo de documento:
Article